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	hartrees
Energy at 0K	-1497.898519
Energy at 298.15K	-1497.904379
Nuclear repulsion energy	415.591672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3090	1.65
2	A'	3187	3039	0.19
3	A'	3155	3009	6.55
4	A'	1530	1459	10.48
5	A'	1349	1287	18.16
6	A'	1294	1235	1.69
7	A'	1214	1157	15.43
8	A'	1060	1011	2.10
9	A'	894	853	10.82
10	A'	764	728	4.37
11	A'	669	638	121.31
12	A'	397	378	0.36
13	A'	320	305	1.04
14	A'	156	149	9.67
15	A'	106	101	3.58
16	A"	3237	3087	0.08
17	A"	3156	3010	0.20
18	A"	1509	1439	16.71
19	A"	1432	1365	0.03
20	A"	1316	1255	1.19
21	A"	1191	1136	0.08
22	A"	1160	1106	0.61
23	A"	886	845	6.15
24	A"	701	668	16.78
25	A"	274	261	14.01
26	A"	235	224	2.00
27	A"	37	36	1.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.429	0.556	0.000
C2	-0.309	0.299	1.296
C3	-0.309	0.299	-1.296
Cl4	0.739	2.430	0.000
Cl5	-0.309	-1.505	-1.759
Cl6	-0.309	-1.505	1.759
H7	1.423	0.112	0.000
H8	0.183	0.802	-2.124
H9	0.183	0.802	2.124
H10	-1.352	0.606	-1.236
H11	-1.352	0.606	1.236

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5131	1.5131	1.8997	2.8083	2.8083	1.0888	2.1521	2.1521	2.1681	2.1681
C2	1.5131		2.5918	2.7052	3.5480	1.8629	2.1712	3.4913	1.0865	2.7555	1.0884
C3	1.5131	2.5918		2.7052	1.8629	3.5480	2.1712	1.0865	3.4913	1.0884	2.7555
Cl4	1.8997	2.7052	2.7052		4.4360	4.4360	2.4170	2.7330	2.7330	3.0377	3.0377
Cl5	2.8083	3.5480	1.8629	4.4360		3.5179	2.9511	2.3874	4.5433	2.4117	3.8097
Cl6	2.8083	1.8629	3.5480	4.4360	3.5179		2.9511	4.5433	2.3874	3.8097	2.4117
H7	1.0888	2.1712	2.1712	2.4170	2.9511	2.9511		2.5543	2.5543	3.0775	3.0775
H8	2.1521	3.4913	1.0865	2.7330	2.3874	4.5433	2.5543		4.2475	1.7838	3.6991
H9	2.1521	1.0865	3.4913	2.7330	4.5433	2.3874	2.5543	4.2475		3.6991	1.7838
H10	2.1681	2.7555	1.0884	3.0377	2.4117	3.8097	3.0775	1.7838	3.6991		2.4724
H11	2.1681	1.0884	2.7555	3.0377	3.8097	2.4117	3.0775	3.6991	1.7838	2.4724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	112.158	C1	C2	H9	110.684
C1	C2	H11	111.864	C1	C3	Cl5	112.158
C1	C3	H8	110.684	C1	C3	H10	111.864
C2	C1	C3	117.837	C2	C1	Cl4	104.296
C2	C1	H7	112.091	C3	C1	Cl4	104.296
C3	C1	H7	112.091	Cl4	C1	H7	104.668
Cl5	C3	H8	105.011	Cl5	C3	H10	106.636
Cl6	C2	H9	105.011	Cl6	C2	H11	106.636
H8	C3	H10	110.204	H9	C2	H11	110.204

All results from a given calculation for C₃H₅Cl₃ (Propane, 1,2,3-trichloro-)

using model chemistry: B1B95/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.323
2	C	-0.457
3	C	-0.457
4	Cl	-0.012
5	Cl	0.007
6	Cl	0.007
7	H	0.266
8	H	0.252
9	H	0.252
10	H	0.233
11	H	0.233

	x	y	z	Total
	-0.304	1.941	0.000	1.965
CHELPG
AIM
ESP

	x	y	z
x	5.715	1.251	0.000
y	1.251	13.229	0.000
z	0.000	0.000	7.329

<r²>	377.519
(<r²>)^1/2	19.430

All results from a given calculation for C3H5Cl3 (Propane, 1,2,3-trichloro-)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₃H₅Cl₃ (Propane, 1,2,3-trichloro-)